Betahistine mesylate (54856-23-4) MS

Product NameBetahistine mesylate

CAS 54856-23-4

Molecular FormulaC8H12N2.2CH4O3S

Molecular Weight328.41

InChIInChI=1S/C8H12N2.2CH4O3S/c1-9-7-5-8-4-2-3-6-10-8;2*1-5(2,3)4/h2-4,6,9H,5,7H2,1H3;2*1H3,(H,2,3,4)

InChIKey ZBJJDYGJCNTNTH-UHFFFAOYSA-N

SmilesC1(CCNC)N=CC=CC=1.S(=O)(=O)(O)C.S(=O)(=O)(O)C

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Mass

MS-IW-2638          
N-methyl-2-(2-pyridyl)ethylamine dimethanesulfonate
1/2C8H12N2 CH4O3S   (Mass of molecular ion:    136)

   Source Temperature: 180 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      15.0      18.0
      18.0       2.3
      26.0       3.0
      27.0       5.6
      28.0      12.7
      29.0       4.3
      30.0      17.0
      31.0      22.4
      32.0       3.2
      37.0       1.8
      38.0       2.7
      39.0       5.8
      44.0       7.9
      45.0       1.7
      48.0       7.0
      49.0       2.2
      50.0      12.3
      51.0      23.0
      52.0      25.9
      52.5       3.3
      53.0       3.5
      54.0       1.1
      63.0       2.5
      64.0       3.1
      65.0      11.4
      66.0       1.8
      74.0       1.8
      75.0       2.0
      76.0       2.9
      77.0       7.1
      78.0      24.2
      79.0     100.0
      80.0       5.5
      81.0      21.2
      83.0       1.0
      93.0      12.9
      94.0       2.0
      96.0      45.5
      98.0       2.3
     104.0      49.9
     105.0      89.8
     106.0       8.7

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₁₂ N₂	0.040 g : 0.5 ml DMSO-d₆
N-methyl-2-(2-pyridyl)ethylamine dimethanesulfonate

    Assign.     Shift(ppm)

      A             8.863
      B             8.7
      C             8.494
      D             7.989
      E             7.920
      F             3.39
      G             2.643
      J             2.451

     Hz     ppm     Int.

   3545.65   8.872     30
   3544.80   8.870     33
   3544.19   8.869     32
   3540.04   8.858     32
   3539.18   8.856     33
   3538.57   8.855     31
   3395.63   8.497     31
   3394.17   8.493     33
   3196.78   7.999     37
   3188.84   7.980     34
   3171.39   7.936     21
   3164.92   7.920     28
   1357.54   3.397    109
   1355.35   3.392    109
   1061.52   2.657     54
   1056.27   2.643    117
   1050.90   2.630     56
    979.86   2.452   1000

in DMSO-d6